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RbNpO3

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-975288 · Space group: Pm-3m (#221)

Basic Information

Formula
RbNpO3
MP-ID
mp-975288
Elements
3
Sites
5
Density
7.7092
g/cm³
Volume
79.80
ų
Cell a
4.3055
Å
Cell b
4.3055
Å
Cell c
4.3048
Å
α Angle
90.28
°
β Angle
90.29
°
γ Angle
89.68
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.63 4.3054 66.4 (0,1,0)
20.63 4.3054 66.4 (1,0,0)
20.63 4.3047 66.4 (0,0,1)
29.25 3.0530 100.0 (1,1,0)
29.26 3.0518 99.9 (1,0,-1)
29.27 3.0517 99.9 (0,1,-1)
29.41 3.0366 98.6 (0,1,1)
29.41 3.0365 98.6 (1,0,1)
29.42 3.0359 98.6 (1,-1,0)
35.94 2.4986 5.8 (1,1,-1)
36.19 2.4820 5.7 (1,1,1)
36.21 2.4810 5.7 (1,-1,-1)
36.21 2.4809 5.7 (1,-1,1)
41.97 2.1527 56.2 (0,2,0)
41.97 2.1527 56.2 (2,0,0)
41.98 2.1523 56.2 (0,0,2)
47.09 1.9298 8.0 (1,2,0)
47.09 1.9298 8.0 (2,1,0)
47.11 1.9292 8.0 (2,0,-1)
47.11 1.9292 8.0 (0,2,-1)
47.11 1.9290 8.0 (1,0,-2)
47.11 1.9290 8.0 (0,1,-2)
47.31 1.9216 7.9 (0,2,1)
47.31 1.9215 7.9 (2,0,1)
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Energy Properties

Formation Energy/atom
-3.07755
eV/atom
Energy/atom
-8.83198
eV/atom
Energy above Hull
0.0123
eV/atom
Uncorrected Energy
-25.9842
eV/atom
Volume/atom
15.96
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.025060
μB/ų

Elastic Properties

KVRH
133.382
GPa
GVRH
69.830
GPa
Young's Modulus E
178.364
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.910
Vickers Hardness Est.
8.245
GPa
Ductility
Brittle
Anisotropy
0.504
Lame λ
86.829
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
62.310%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1639
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5040
Homogeneous Poisson ν
0.2770
Homogeneity
0.2770

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-975288
Reference Citation

The crystal structure and related material properties of RbNpO3 were obtained from the Materials Project database (MP-ID: mp-975288, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_RbNpO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30552394
_cell_length_b   4.30554268
_cell_length_c   4.30477441
_cell_angle_alpha   90.28442337
_cell_angle_beta   90.28837595
_cell_angle_gamma   89.67589711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNpO3
_chemical_formula_sum   'Rb1 Np1 O3'
_cell_volume   79.79700012
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  -0.00000000  0.00000100  -0.00000000  1.0
  Np  Np1  1  0.50000000  0.49999900  0.50000100  1.0
  O  O2  1  0.49999900  0.50000100  0.00000000  1.0
  O  O3  1  0.49999900  0.00000000  0.50000000  1.0
  O  O4  1  0.00000100  0.49999900  0.50000000  1.0
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